Crystallography Open Database

Information card for entry 4086435

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Structure parameters

Formula	C20 H25 N2 Na O
Calculated formula	C20 H25 N2 Na O
SMILES	C12=[N](C(C)C)[Na](N(C1=CC=CC=C2)c1ccccc1)[O]1CCCC1
Title of publication	Aminotroponiminates: Alkali Metal Compounds Reveal Unprecedented Coordination Modes
Authors of publication	Lichtenberg, Crispin
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	6
Pages of publication	894
a	11.9995 ± 0.0005 Å
b	12.218 ± 0.0006 Å
c	12.4666 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1827.73 ± 0.15 Å³
Cell temperature	101.9 K
Ambient diffraction temperature	101.9 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4086435.cif
182513	2016-05-04	cif/ Updating files of 4086434, 4086435, 4086436, 4086437, 4086438 Original log message: Adding full bibliography for 4086434--4086438.cif.	4086435.cif
178170	2016-03-13	cif/ Adding structures of 4086434, 4086435, 4086436, 4086437, 4086438 via cif-deposit CGI script.	4086435.cif